2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol

C46H41N3O — CID 140832158

IUPAC2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5cc6ccccc6cn5)c4)cccc3n2-c2cccc3ccccc23)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C46H41N3O/c1-45(2,3)34-26-37(43(50)38(27-34)46(4,5)6)44-48-42-36(21-13-23-41(42)49(44)40-22-12-17-29-14-9-10-20-35(29)40)31-18-11-19-32(24-31)39-25-30-15-7-8-16-33(30)28-47-39/h7-28,50H,1-6H3
InChIKeyHZOQTKVXOYQRFD-UHFFFAOYSA-N
MW651.85 g/mol
LogP12.03
Rot. Bonds4

About 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol (PubChem CID 140832158) has the molecular formula C46H41N3O and a molecular weight of 651.85 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol
PubChem CID140832158
Molecular FormulaC46H41N3O
Molecular Weight651.85 g/mol
Exact Mass651.32
IUPAC Name2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5cc6ccccc6cn5)c4)cccc3n2-c2cccc3ccccc23)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C46H41N3O/c1-45(2,3)34-26-37(43(50)38(27-34)46(4,5)6)44-48-42-36(21-13-23-41(42)49(44)40-22-12-17-29-14-9-10-20-35(29)40)31-18-11-19-32(24-31)39-25-30-15-7-8-16-33(30)28-47-39/h7-28,50H,1-6H3
InChIKeyHZOQTKVXOYQRFD-UHFFFAOYSA-N
XLogP12.03
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 512.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-ditert-butyl-6-[4-[3-isoquinolin-3-yl-5-(2-methylpropyl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
CID 140831952
2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylnaphthalen-1-yl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140832677
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(5-phenylpyrido[4,3-b]indol-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 162784151
2,4-ditert-butyl-6-[1-(9-phenylcarbazol-1-yl)-4-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 177093879
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140833221
2,4-ditert-butyl-6-[1-(2,4-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831896
2,4-ditert-butyl-6-[1-(2,6-diphenylphenyl)-4-(3-isoquinolin-1-ylphenyl)benzimidazol-2-yl]phenol
CID 140831944
2-[4-[3-([1]benzofuro[2,3-c]pyridin-3-yl)-5-(2-phenylpropan-2-yl)phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 162782971
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-15-yl)-5-(2-phenylpropan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 162783662
2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylbenzene-6-id-1-yl)-1-(2-phenylphenyl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1-(2-phenylphenyl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
CID 159154981
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153476868
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
CID 140833244

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol (CID 140832158) is 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cccc(-c5cc6ccccc6cn5)c4)cccc3n2-c2cccc3ccccc23)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol?
The InChIKey is HZOQTKVXOYQRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N3O/c1-45(2,3)34-26-37(43(50)38(27-34)46(4,5)6)44-48-42-36(21-13-23-41(42)49(44)40-22-12-17-29-14-9-10-20-35(29)40)31-18-11-19-32(24-31)39-25-30-15-7-8-16-33(30)28-47-39/h7-28,50H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol has a molecular weight of 651.85 g/mol, XLogP of 12.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-(3-isoquinolin-3-ylphenyl)-1-naphthalen-1-ylbenzimidazol-2-yl]phenol is sourced from PubChem (CID 140832158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).